5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]

C24H28 — CID 173380606

IUPAC5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]
SMILESCCCCc1cccc2cc3c(cc12)CC1(CC3)CC2C=CC1C2
InChIInChI=1S/C24H28/c1-2-3-5-18-6-4-7-20-13-19-10-11-24(16-21(19)14-23(18)20)15-17-8-9-22(24)12-17/h4,6-9,13-14,17,22H,2-3,5,10-12,15-16H2,1H3
InChIKeyLYAYTFGRWAVEKM-UHFFFAOYSA-N
MW316.49 g/mol
LogP6.25
Rot. Bonds3

About 5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]

5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene] (PubChem CID 173380606) has the molecular formula C24H28 and a molecular weight of 316.49 g/mol. Its IUPAC name is 5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene].

Molecular Properties

Compound Name5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]
PubChem CID173380606
Molecular FormulaC24H28
Molecular Weight316.49 g/mol
Exact Mass316.22
IUPAC Name5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]
SMILESCCCCc1cccc2cc3c(cc12)CC1(CC3)CC2C=CC1C2
InChIInChI=1S/C24H28/c1-2-3-5-18-6-4-7-20-13-19-10-11-24(16-21(19)14-23(18)20)15-17-8-9-22(24)12-17/h4,6-9,13-14,17,22H,2-3,5,10-12,15-16H2,1H3
InChIKeyLYAYTFGRWAVEKM-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene] with MolForge

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Related Compounds

spiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 173049288
8-propylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380669
6-methoxyspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 67994310
5-ethylspiro[1,4-dihydroanthracene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993661
7-methylspiro[2,4-dihydro-1H-naphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380628
7-(2-methylpropyl)spiro[2,4-dihydro-1H-naphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380746
8-butylspiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380637
6-butylspiro[2,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67993381
8-(2-methylpropyl)spiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 173380701
5-butylspiro[2,3-dihydro-1H-anthracene-4,5'-bicyclo[2.2.1]hept-1-ene]
CID 173380793
5-(2-methylpropyl)spiro[3,4-dihydroanthracene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993777
5-(2-methylpropyl)spiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-1-ene]
CID 123543279

Frequently Asked Questions

What is the IUPAC name of 5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]?
The IUPAC name of 5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene] (CID 173380606) is 5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene].
What is the SMILES notation for 5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]?
The canonical SMILES for 5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene] is CCCCc1cccc2cc3c(cc12)CC1(CC3)CC2C=CC1C2.
What is the InChIKey of 5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]?
The InChIKey is LYAYTFGRWAVEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28/c1-2-3-5-18-6-4-7-20-13-19-10-11-24(16-21(19)14-23(18)20)15-17-8-9-22(24)12-17/h4,6-9,13-14,17,22H,2-3,5,10-12,15-16H2,1H3.
What are the key properties of 5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene]?
5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene] has a molecular weight of 316.49 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylspiro[2,4-dihydro-1H-anthracene-3,5'-bicyclo[2.2.1]hept-2-ene] is sourced from PubChem (CID 173380606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).